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	hartrees
Energy at 0K	-2666.483002
Energy at 298.15K
HF Energy	-2666.483002
Nuclear repulsion energy	124.835809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ	2199	2181	26.65	93.36	0.26	0.42
2	Σ	581	576	2.70	8.47	0.09	0.17
3	Π	359	356	1.09	0.99	0.75	0.86
3	Π	359	356	1.09	0.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.137
N2	0.000	0.000	-2.304
Br3	0.000	0.000	0.656

	C1	N2	Br3
C1		1.1674	1.7925
N2	1.1674		2.9599
Br3	1.7925	2.9599

Number	Element	Mulliken
1	C	0.644
2	N	-0.837
3	Br	0.193

All results from a given calculation for BrCN (Cyanogen bromide)

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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<r²>	79.211
(<r²>)^1/2	8.900